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2-Naphthalenepropanoic Acid

2-Naphthalenepropanoic Acid

Synopsis, Chemistry

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Also known as: Dx-9065a, 155204-81-2, Qxqvepevi2, Dx-9065a hcl hydrate, 155204-81-2 (hcl, hydrate), X-9065a

Molecular Formula

C₂₆H₃₉ClN₄O₈

Molecular Weight

571.1 g/mol

InChI Key

LJCBAPRMNYSDOP-LVCYMWGESA-N

FDA UNII

QXQVEPEVI2

1 2D Structure

2-Naphthalenepropanoic Acid

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;pentahydrate;hydrochloride

2.1.2 InChI

InChI=1S/C26H28N4O3.ClH.5H2O/c1-16(27)30-11-10-23(15-30)33-22-8-6-19(7-9-22)24(26(31)32)13-17-2-3-18-4-5-20(25(28)29)14-21(18)12-17;;;;;;/h2-9,12,14,23-24,27H,10-11,13,15H2,1H3,(H3,28,29)(H,31,32);1H;5*1H2/t23-,24-;;;;;;/m0....../s1

2.1.3 InChI Key

LJCBAPRMNYSDOP-LVCYMWGESA-N

2.1.4 Canonical SMILES

CC(=N)N1CCC(C1)OC2=CC=C(C=C2)C(CC3=CC4=C(C=C3)C=CC(=C4)C(=N)N)C(=O)O.O.O.O.O.O.Cl

2.1.5 Isomeric SMILES

CC(=N)N1CC[C@@H](C1)OC2=CC=C(C=C2)[C@H](CC3=CC4=C(C=C3)C=CC(=C4)C(=N)N)C(=O)O.O.O.O.O.O.Cl

2.2 Other Identifiers

2.2.1 UNII

QXQVEPEVI2

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (2s)-2-(4-(((3s)-1-acetimidoyl-3-pyrrolidinyl)oxy)phenyl)-3-(7-amidino-2-naphtyl)propanoic Acid

2. Dx 9065

3. Dx 9065a

4. Dx-9065a

2.3.2 Depositor-Supplied Synonyms

1. Dx-9065a

2. 155204-81-2

3. Qxqvepevi2

4. Dx-9065a Hcl Hydrate

5. 155204-81-2 (hcl, Hydrate)

6. X-9065a

7. Dx 9065a

8. (s)-3-(7-carbamimidoylnaphthalen-2-yl)-2-(4-(((s)-1-(1-iminoethyl)pyrrolidin-3-yl)oxy)phenyl)propanoic Acid Hydrochloride Pentahydrate

9. Dx-9065 Hydrochloride Pentahydrate

10. Unii-qxqvepevi2

11. (s-(r*,r*))-7-(aminoiminomethyl)-alpha-(4-((1-(1-iminoethyl)-3-pyrrolidinyl)oxy)phenyl)-2-naphthalenepropanoic Acid Monohydrochloride, Pentahydrate

12. Dtxsid60935162

13. (2s)-2-(4-(((3s)-1-acetimidoyl-3-pyrrolidinyl)oxy)phenyl)-3-(7-amidino-2-naphtyl)propanoic Acid

14. 2-naphthalenepropanoic Acid, 7-(aminoiminomethyl)-alpha-(4-((1-(1-iminoethyl)-3-pyrrolidinyl)oxy)phenyl)-, Monohydrochloride, Pentahydrate, (s-(r*,r*))-

15. (+)-(2s)-2-[4-[[(3s)-1-acetimidoyl-3-pyrrolidi-nyl]oxy]phenyl]-3-[7-amidino-2-naphthyl] Propanoic Acid Hydrochloride Pentahydrate

16. (.alpha.s)-7-(aminoiminomethyl)-.alpha.-(4-(((3s)-1-(1-iminoethyl)-3-pyrrolidinyl)oxy)phenyl)-2-naphthalenepropanoic Acid Hydrochloride Hydrate (1:1:5)

17. (2s)-3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-[(3s)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic Acid;pentahydrate;hydrochloride

18. 2-naphthalenepropanoic Acid, 7-(aminoiminomethyl)-.alpha.-(4-(((3s)-1-(1-iminoethyl)-3-pyrrolidinyl)oxy)phenyl)-, Hydrochloride, Hydrate (1:1:5), (.alpha.s)-

19. 2-naphthalenepropanoic Acid, 7-(aminoiminomethyl)-.alpha.-(4-(((3s)-1-(1-iminoethyl)-3-pyrrolidinyl)oxy)phenyl)-, Monohydrochloride, Pentahydrate, (.alpha.s)-

20. 2-naphthalenepropanoic Acid, 7-(aminoiminomethyl)-.alpha.-(4-((1-(1-iminoethyl)-3-pyrrolidinyl)oxy)phenyl)-, Monohydrochloride, Pentahydrate, (s-(r*,r*))-

21. 2-naphthalenepropanoic Acid,7-(aminoiminomethyl)-a-[4-[[(3s)-1-(1-iminoethyl)-3-pyrrolidinyl]oxy]phenyl]-,hydrochloride,hydrate (1:1:5),(as)-

22. 3-(7-carbamimidoylnaphthalen-2-yl)-2-{4-[(1-ethanimidoylpyrrolidin-3-yl)oxy]phenyl}propanoic Acid--hydrogen Chloride--water (1/1/5)

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₃₉ClN₄O₈
Molecular Weight	571.1 g/mol
Hydrogen Bond Donor Count	10
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	8
Exact Mass	570.2456419 g/mol
Monoisotopic Mass	570.2456419 g/mol
Topological Polar Surface Area	129 Å²
Heavy Atom Count	39
Formal Charge	0
Complexity	720
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	7

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Platelet Aggregation Inhibitors

Drugs or agents which antagonize or impair any mechanism leading to blood platelet aggregation, whether during the phases of activation and shape change or following the dense-granule release reaction and stimulation of the prostaglandin-thromboxane system. (See all compounds classified as Platelet Aggregation Inhibitors.)

Anticoagulants

Agents that prevent BLOOD CLOTTING. (See all compounds classified as Anticoagulants.)

Serine Proteinase Inhibitors

Exogenous or endogenous compounds which inhibit SERINE ENDOPEPTIDASES. (See all compounds classified as Serine Proteinase Inhibitors.)